7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

C49H61IrN2O2S2- — CID 165172778

IUPAC7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1c(-c2ccc3nc(CC(C)(C)C)sc3c2)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C34H33N2S2.C15H28O2.Ir/c1-20-24-14-15-35-30(23-16-21-10-8-9-11-25(21)26(17-23)34(5,6)7)32(24)38-31(20)22-12-13-27-28(18-22)37-29(36-27)19-33(2,3)4;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-15,17-18H,19H2,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyPHAPNTBDCIHOBO-SWPBDETKSA-N
MW966.39 g/mol
LogP15.04
Rot. Bonds10

About 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium

7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (PubChem CID 165172778) has the molecular formula C49H61IrN2O2S2- and a molecular weight of 966.39 g/mol. Its IUPAC name is 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
PubChem CID165172778
Molecular FormulaC49H61IrN2O2S2-
Molecular Weight966.39 g/mol
Exact Mass966.38
IUPAC Name7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1c(-c2ccc3nc(CC(C)(C)C)sc3c2)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir]
InChIInChI=1S/C34H33N2S2.C15H28O2.Ir/c1-20-24-14-15-35-30(23-16-21-10-8-9-11-25(21)26(17-23)34(5,6)7)32(24)38-31(20)22-12-13-27-28(18-22)37-29(36-27)19-33(2,3)4;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-15,17-18H,19H2,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyPHAPNTBDCIHOBO-SWPBDETKSA-N
XLogP15.04
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500966.39
LogP ≤ 515.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzothiophen-6-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718192
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methyl-1-benzofuran-6-yl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171717962
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-(2-methyl-1-benzofuran-7-yl)thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718023
7-(4-tert-butyl-1H-anthracen-1-id-2-yl)-2,3-dimethylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 164702989
15-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,11(16),12,14-heptaene;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581433
6-[7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methylthieno[2,3-c]pyridin-2-yl]-2-(2,2-dimethylpropyl)-1,3-benzoxazole;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 165172737
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[3-methyl-2-(2-methylpropyl)-1-benzofuran-4-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171717983
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-pyridin-4-ylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171581582
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[5-(2-methylpropyl)-1-benzofuran-3-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718262
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-3-methyl-2-[6-(2-methylpropyl)-1-benzofuran-3-yl]thieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 171718540
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599323
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-8-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 154599516

Frequently Asked Questions

What is the IUPAC name of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The IUPAC name of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium (CID 165172778) is 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium.
What is the SMILES notation for 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The canonical SMILES for 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1c(-c2ccc3nc(CC(C)(C)C)sc3c2)sc2c(-c3[c-]c4ccccc4c(C(C)(C)C)c3)nccc12.[Ir].
What is the InChIKey of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
The InChIKey is PHAPNTBDCIHOBO-SWPBDETKSA-N. The full InChI is InChI=1S/C34H33N2S2.C15H28O2.Ir/c1-20-24-14-15-35-30(23-16-21-10-8-9-11-25(21)26(17-23)34(5,6)7)32(24)38-31(20)22-12-13-27-28(18-22)37-29(36-27)19-33(2,3)4;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h8-15,17-18H,19H2,1-7H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium?
7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium has a molecular weight of 966.39 g/mol, XLogP of 15.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-[2-(2,2-dimethylpropyl)-1,3-benzothiazol-6-yl]-3-methylthieno[2,3-c]pyridine;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium is sourced from PubChem (CID 165172778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).